dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

C24H31N3O7 — CID 26183339

IUPACdimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H31N3O7/c1-13(2)22(30)27-18-8-6-5-7-17(18)26-21(29)19(27)12-20(28)25-16-10-14(23(31)33-3)9-15(11-16)24(32)34-4/h9-11,13,17-19H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)/t17-,18-,19+/m0/s1
InChIKeyYTTKBVQXEQZCFF-GBESFXJTSA-N
MW473.53 g/mol
LogP1.88
Rot. Bonds6

About dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 26183339) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID26183339
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Namedimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H31N3O7/c1-13(2)22(30)27-18-8-6-5-7-17(18)26-21(29)19(27)12-20(28)25-16-10-14(23(31)33-3)9-15(11-16)24(32)34-4/h9-11,13,17-19H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)/t17-,18-,19+/m0/s1
InChIKeyYTTKBVQXEQZCFF-GBESFXJTSA-N
XLogP1.88
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124833319
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124678212
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124832626
N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
CID 4890022
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 7368982
2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 11898654
2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
CID 98338099
2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
2-[(2S,4aS,8aS)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6579601
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
CID 2368083
2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 26183339) is dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YTTKBVQXEQZCFF-GBESFXJTSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-13(2)22(30)27-18-8-6-5-7-17(18)26-21(29)19(27)12-20(28)25-16-10-14(23(31)33-3)9-15(11-16)24(32)34-4/h9-11,13,17-19H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)/t17-,18-,19+/m0/s1.
What are the key properties of dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26183339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).